2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C9H13ClN2S — CID 106481307

IUPAC2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-6(2)3-7-4-9(13)12-8(5-10)11-7/h4,6H,3,5H2,1-2H3,(H,11,12,13)
InChIKeyZWGSYZRSAVWMOU-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.08
Rot. Bonds3

About 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481307) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481307
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(CCl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-6(2)3-7-4-9(13)12-8(5-10)11-7/h4,6H,3,5H2,1-2H3,(H,11,12,13)
InChIKeyZWGSYZRSAVWMOU-UHFFFAOYSA-N
XLogP3.08
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481307) is 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(CCl)[nH]1.
What is the InChIKey of 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is ZWGSYZRSAVWMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-6(2)3-7-4-9(13)12-8(5-10)11-7/h4,6H,3,5H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 216.74 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).